D9.1.2: Support for Industrial Applications Year 2

The PRACE-2IP-WP9 work has been concerned with the provision of support for industrial partner applications in order to better exploit HPC resources. This report summarises the activities in the second year of task 9.1, which is the work on enabling several applications to more efficiently use Tier-0 and Tier-1 systems, and to generally enhance the parallel performance of these industrially relevant codes. Initially, three codes were identified for enhancement: OpenFOAM, a CFD software package; Elmer, a multi-physics finite element code; and Delft3D, a modelling suite for investigating hydrodynamics, sediment transport and water quality for fluvial, estuarine and coastal environments. Since the previous report, an additional investigation has been added to the process: a framework has been developed which utilises both the GROMACS and the CP2K open source packages for molecular dynamics simulation, in this case in the field of pharmaceutical research. The principal results in this second year are: OpenFOAM – has had an OpenMP hybridisation implemented in several further modules. Several real industrial test cases have been collected and benchmarked. OpenFOAM is now available on several more PRACE platforms. Elmer – parallel performance has been further enhanced via hybridisation and an innovative approach to rotating boundary conditions. Delft3D – has had its portability significantly improved and been demonstrated to work on several new platforms. Has been benchmarked in detail and bottlenecks are now being tackled. GROMACS/CP2K – a framework has been developed to facilitate in the identification of new drug candidates via HPC.